Dear Gromacs, Actually, the error is for all the 144 atoms on SWNT_6_6_144:
when I ran: x2top -f SWNT_6_6_144.pdb -o SWNT_6_6_144.top -r SWNT_6_6_144.rtp Error message appeared: Can not find forcefield for atom C-1 with 2 bonds ..... Can not find forcefield for atom C-143 with 2 bonds Can not find forcefield for atom C-144 with 2 bonds ------------------------------------------------------- Program x2top, VERSION 3.3.3 Source code file: x2top.c, line: 206 Fatal error: Could only find a forcefield type for 0 out of 144 atoms ------------------------------------------------------- Could you please tell me what is the problem? Suppose this code should work without any problems since it has been on web for a long while. Or problems showed up after Gromacs 3.3? Thanks a lot! Jue > Dear All, > > I am trying to simulate water flow in CNT and just followed the website: > http://cs86.com/CNSE/SWNT.htm > > I did the following: > > 1. ffgmx.n2t > **** must change this files name to ffencadv.n2t and add the following 2 > lines: > C C 1 C ; CNT Carbon with one bond > C C 2 C C ; CNT double bonded Carbon > > 2. ffgmxbon.itp > add the following line to it: > > ##################################### > [ bondtypes ] > ; i j func b0 kb > C C 1 0.14210 478900. > ##################################### > [ angletypes ] > ; i j k func th0 cth > C C C 1 120.000 397.480 > ##################################### > [ dihedraltypes ] > ; i l func q0 cq > C C 1 0.000 167.360 > ##################################### > > But when I ran: > x2top -f SWNT_6_6_144.pdb -o SWNT_6_6_144.top -r SWNT_6_6_144.rtp > > Error message appeared: > > Can not find forcefield for atom C-143 with 2 bonds > Can not find forcefield for atom C-144 with 2 bonds > > ------------------------------------------------------- > Program x2top, VERSION 3.3.3 > Source code file: x2top.c, line: 206 > > Fatal error: > Could only find a forcefield type for 0 out of 144 atoms > ------------------------------------------------------- > Could you please tell me what is the problem? x2top -pbc where are these atoms, on the edge of the CNT? Is your box size correct such that you have a periodic CNT? ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
